ChEBI
  Mrv0541 04191212132D          

 21 24  0  0  1  0            999 V2000
    6.6802   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -5.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -3.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3926   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6802   -4.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5692   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -4.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5596   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  2  1  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
  3  2  1  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  2  0  0  0  0
  9 10  1  0  0  0  0
 14  9  1  0  0  0  0
  9 17  1  1  0  0  0
  5 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  1  0  0  0
  8 14  1  0  0  0  0
 14 18  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 19  1  0  0  0  0
  3 19  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00514

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dextromethorphan

> <SYNONYMS>
D-Methorphan; D-Methorphan Hydrobromide; Delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; L-Methorphan; Levomethorphan; Levomethorphan [Ban:Dcf:Inn]; Levomethorphane [INN-French]; Levomethorphanum [INN-Latin]; Levometorfano [INN-Spanish]

> <BRANDS>
Antussan; Balminil DM; Balminil DM Children; Benylin Adult Formula Cough Suppressant; Benylin DM; Benylin DM 12 Hour; Benylin DM for Children; Benylin DM for Children 12 Hour; Benylin Pediatric Cough Suppressant; Calmylin #1; Canfodion; Cosylan; Cough-X; Creo-Terpin; Delsym; Delsym Cough Formula; Diabe-Tuss DM Syrup; Dormetan; Dormethan; Hihustan M.; Hold DM; Koffex DM; Medicon; Methorate Hydrobromide; Methorphan; Metrorat; Novahistex DM; Novahistine DM; Pertussin CS Children's Strength; Pertussin DM Extra Strength; Robitussin Maximum Strength Cough Suppressant; Robitussin Pediatric; Robitussin Pediatric Cough Suppressant; Romilar; Sucrets 4 Hour Cough Suppressant; Triaminic DM Long Lasting for Children; Trocal; Tusilan; Tussade; Vicks 44 Cough Relief

> <CHEMICAL_FORMULA>
C18H25NO

> <MOLECULAR_WEIGHT>
271.3972

> <EXACT_MASS>
271.193614427

> <IUPAC_NAME>
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=MKXZASYAUGDDCJ-CGTJXYLNSA-N

> <SMILES>
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(OC)C=C2

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.49

> <ALOGPS_LOGS>
-4.5

> <JCHEM_POLARIZABILITY>
31.74

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
82.56

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

$$$$